tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

About tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 162381077) has the molecular formula C22H30FN5O4 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID	162381077
Molecular Formula	C22H30FN5O4
Molecular Weight	447.51 g/mol
Exact Mass	447.23
IUPAC Name	tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILES	C#Cc1nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C#N
InChI	InChI=1S/C22H30FN5O4/c1-9-17-16(12-24)18(26(8)19(29)31-21(2,3)4)28(25-17)15-10-14(11-23)27(13-15)20(30)32-22(5,6)7/h1,14-15H,10-11,13H2,2-8H3/t14-,15-/m0/s1
InChIKey	IZJIGHNVWMEFJP-GJZGRUSLSA-N
XLogP	3.63
TPSA	100.69 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 162381077) is tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is C#Cc1nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C#N.

What is the InChIKey of tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

The InChIKey is IZJIGHNVWMEFJP-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H30FN5O4/c1-9-17-16(12-24)18(26(8)19(29)31-21(2,3)4)28(25-17)15-10-14(11-23)27(13-15)20(30)32-22(5,6)7/h1,14-15H,10-11,13H2,2-8H3/t14-,15-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[4-cyano-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).